1-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-N-methylpiperidine-2-carboxamide

• ChemBase ID: 531783
• Molecular Formular: C18H23N3O2S
• Molecular Mass: 345.45912
• Monoisotopic Mass: 345.15109799
• SMILES: c1(ncc(s1)CN1C(C(=O)NC)CCCC1)c1cc(OC)ccc1
• Canonical SMILES: CNC(=O)C1CCCCN1Cc1cnc(s1)c1cccc(c1)OC
• InChI: InChI=1S/C18H23N3O2S/c1-19-17(22)16-8-3-4-9-21(16)12-15-11-20-18(24-15)13-6-5-7-14(10-13)23-2/h5-7,10-11,16H,3-4,8-9,12H2,1-2H3,(H,19,22)
• InChIKey: DSARAHUGGBDOGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-N-methylpiperidine-2-carboxamide
• IUPAC Traditional name: 1-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-N-methylpiperidine-2-carboxamide
• Synonyms: 1-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-N-methylpiperidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.267001
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.77398443
• LogD (pH = 7.4): 2.2950466
• Log P: 2.5300128
• Molar Refractivity: 105.8488 cm^3
• Polarizability: 37.634045 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.34
• LOG S: -3.72
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5